The formation of stacking faults and polytypes in \({\hbox {ZnSnN}_2}\), \({\hbox {ZnGeN}_2}\), and \({\hbox {ZnSiN}_2}\) was investigated by the first-principles density functional theory calculations. To analyze the interactions between the layers of polytypes, we constructed an anisotropic next-nearest neighbor interaction model that reproduced the DFT fitted total energies. Our calculation showed that the stacking fault energy is around 0.28 eV/nm\(^2\), indicating that the planar defect is expected to be formed in \({\hbox {ZnSnN}_2}\). The formation of stacking faults can be suppressed by replacing Sn with Si. Stacking faults produce a sawtooth-like potential due to polarization charge, resulting in the separation of electron and hole carriers.

在\({\hbox {ZnSnN}_2}\)、\({\hbox {ZnGeN}_2}\)和\({\hbox {ZnSiN}_2}\)中堆垛层错和多型体的形成被研究第一性原理密度泛函理论计算。为了分析多型层之间的相互作用，我们构建了一个各向异性的次最近邻相互作用模型，该模型再现了 DFT 拟合的总能量。我们的计算表明，堆垛层错能量约为 0.28 eV/nm \(^2\)，表明平面缺陷预计在\({\hbox {ZnSnN}_2}\). 用Si代替Sn可以抑制堆垛层错的形成。由于极化电荷，堆垛层错产生锯齿状电位，导致电子和空穴载流子分离。